39869424
  -OEChem-06192423213D

 29 30  0     0  0  0  0  0  0999 V2000
    3.2305   -2.2407    0.9643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.7212    0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.0905   -1.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.3568    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.6868    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    1.7340    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    1.3603   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.3070    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    0.5469   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.9158    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.4359   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -1.8988    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.1228   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.6587   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.5307   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.8496    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    3.5814    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    2.0276    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.2755    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    2.1669   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.4686   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.6683   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    1.4943   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -1.1214    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -0.2494   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.8512    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -2.4242   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.1585   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.5059   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869424

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
19
48
71
75
74
12
42
52
55
76
36
41
73
17
4
68
32
69
37
59
65
66
51
44
60
25
49
58
22
63
5
70
26
23
40
43
47
67
53
27
57
29
64
33
9
11
54
62
18
6
8
7
72
35
56
46
3
30
39
21
24
77
31
14
61
20
45
16
28
10
2
38
34
50
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 0.35
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.73
4 -0.06
5 -0.2
6 -0.2
7 0.4
8 -0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02605BF000000001

> <PUBCHEM_MMFF94_ENERGY>
32.2213

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338228280956172487
10922049 32 8935008087336547380
12326174 3 17342397498364934445
14787075 74 17981891058056112572
15001771 113 18335714814259182772
16945 1 18114190760502969605
17834072 14 18341885286203854814
20201158 50 18337112374936768910
20645477 70 17984424307045225447
21296965 67 18272091608303952189
22802520 49 17605847038768702353
23184049 29 18339643322297891562
23419403 2 17980159129283707092
23500284 5 18337964401953785698
23526113 38 18187362185557938107
23559900 14 18410846638961882496
2748010 2 17828193634734019427
3086196 2 18199461070018618330
6338986 31 18410854356443139430
7364860 26 17980198913571012113
81228 2 17914636972062951953

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
5.63
2.66
1.16
1.53
0.29
0.08
-4.11
-0.64
0.2
0.89
0.29
0.19
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.246

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
